Studi Komputasi Sifat Elektronik Senyawa Turunan Carbazole sebagai Sensitiser pada Dye-Sensitized Solar Cell (DSSC)

Apriliani, Annisa Tria (2017) Studi Komputasi Sifat Elektronik Senyawa Turunan Carbazole sebagai Sensitiser pada Dye-Sensitized Solar Cell (DSSC). Undergraduate thesis, Institut Teknologi Sepuluh Nopember.

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Abstract

Studi komputasi pengaruh penambahan gugus pendorong elektron –OCH3, -NHCH3, -OC5H11 dan –NH(C5H11) terhadap sifat elektronik senyawa golongan carbazole telah diteliti menggunakan metode DFT dan TDDFT pada tingkat teori CAM-B3LYP dan basis set 6-31G*. Struktur teroptimasi dari molekul didapatkan dari metode DFT dan sifat elektronik diteliti menggunakan TDDFT titik tunggal. Sifat elektronik yang diperhitungkan adalah tingkat energi HOMO-LUMO, profil rapatan orbital HOMO-LUMO, spektrum UV-Vis, kuantitas transfer muatan dan jarak pemisahan muatan molekul pada keadaan dasar dan keadaan tereksitasi. Hasil menunjukkan bahwa penambahan gugus pendorong elektron yang memiliki rantai panjang, -NH(C5H11) atau CT_NC5 menunjukkan hasil yang paling baik. Diperoleh bahwa kontribusi transisi HOMO ke LUMO pada CT_NC5 adalah 77%, kuantitas transfer muatan (q-CT) 1,004 dan ELUMO= -1,810 eV.
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The effect of the addition electron donating moiety –OCH3, -NHCH3, -OC5H11 and –NH(C5H11) to the electronic properties of carbazole dye, CT2 have been studied using DFT and TDDFT methode at CAM-B3LYP level theory and 6-31G* basis set. The optimized structure were obtained from DFT calculation, whilst electronic properties were obtained using single point TDDFT calculation. The calculated electronic properties were HOMO-LUMO energy level, UV-Vis absorption spectrum, charge transfer quantity and chare transfer distance at ground state and excitation state. The result reveal that addition of long alkyl electron donating moiety –NH(C5H11) or CT_NC5, give the best result. Contribution HOMO-to-LUMO transition in CT_NC5 molecule of 77%, the quantify charge transfer (qCT) of 1,004 and LUMO energy (ELUMO = of -1,810 eV). Overall, CT_NC5 gave the best result.

Item Type:	Thesis (Undergraduate)
Additional Information:	RSKi 621.312 44 Apr s-1
Uncontrolled Keywords:	Sifat elektronik, DFT, TDDFT, carbazole, Dye-sensitized solar cells (DSSC).
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Mathematics and Science > Chemistry > 47201-(S1) Undergraduate Thesis
Depositing User:	Users 13 not found.
Date Deposited:	15 May 2017 07:49
Last Modified:	28 Dec 2017 08:30
URI:	http://repository.its.ac.id/id/eprint/41267

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